(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

C18H20ClFN2O3S — CID 100782864

IUPAC(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESC[C@H](NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClFN2O3S/c1-12(13-3-7-15(19)8-4-13)21-18(23)11-17(22-26(2,24)25)14-5-9-16(20)10-6-14/h3-10,12,17,22H,11H2,1-2H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyJILGENMENOFFFZ-SJCJKPOMSA-N
MW398.89 g/mol
LogP3.34
Rot. Bonds7

About (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (PubChem CID 100782864) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
PubChem CID100782864
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESC[C@H](NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClFN2O3S/c1-12(13-3-7-15(19)8-4-13)21-18(23)11-17(22-26(2,24)25)14-5-9-16(20)10-6-14/h3-10,12,17,22H,11H2,1-2H3,(H,21,23)/t12-,17-/m0/s1
InChIKeyJILGENMENOFFFZ-SJCJKPOMSA-N
XLogP3.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782863
(3R)-3-(4-chlorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methanesulfonamido)propanamide
CID 100783556
(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100783542
3-(4-chlorophenyl)-N-(4-fluorophenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255242
(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782912
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-pentan-2-ylpropanamide
CID 133255076
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylpropyl)propanamide
CID 133255263
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100784179
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 133255288
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 133255349

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (CID 100782864) is (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is C[C@H](NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The InChIKey is JILGENMENOFFFZ-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-12(13-3-7-15(19)8-4-13)21-18(23)11-17(22-26(2,24)25)14-5-9-16(20)10-6-14/h3-10,12,17,22H,11H2,1-2H3,(H,21,23)/t12-,17-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide has a molecular weight of 398.89 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 100782864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).